
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_0001
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   28.786
_cell_length_b                   68.288
_cell_length_c                   34.213
_cell_angle_alpha                90
_cell_angle_beta                 90.05
_cell_angle_gamma                90
_cell_volume                     67253.8
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O5' O 0.440696 1.01461 -0.171867
C5' C 0.433719 1.00856 -0.132729
C4' C 0.382314 1.00723 -0.12434
O4' O 0.37558 1.00021 -0.0849979
C3' C 0.356814 1.02656 -0.126152
O3' O 0.309177 1.02316 -0.135681
C2' C 0.362901 1.03438 -0.0845303
C1' C 0.360355 1.01562 -0.0604456
N1 N 0.390683 1.01502 -0.0257215
C2 C 0.374807 1.00565 0.00771646
O2 O 0.335066 0.998677 0.00777491
N3 N 0.403082 1.00439 0.038933
C4 C 0.445601 1.01202 0.0374131
N4 N 0.472278 1.01063 0.0691266
C5 C 0.462762 1.02139 0.00333211
C6 C 0.434661 1.0223 -0.0276506
P P 0.275401 1.04125 -0.1448
OP1 O 0.237926 1.03426 -0.171077
OP2 O 0.305441 1.05845 -0.153774
O5' O 0.251264 1.04535 -0.104289
C5' C 0.220606 1.03043 -0.0890023
C4' C 0.210331 1.0347 -0.0470587
O4' O 0.253013 1.03467 -0.0252246
C3' C 0.187723 1.0547 -0.0398391
O3' O 0.145256 1.05118 -0.0216295
C2' C 0.222455 1.06553 -0.0129777
C1' C 0.249223 1.04845 0.00491047
N9 N 0.296412 1.05282 0.018122
C8 C 0.330921 1.06211 -0.00251369
N7 N 0.369988 1.06333 0.016719
C5 C 0.361235 1.05403 0.0519692
C6 C 0.390866 1.05056 0.0843549
O6 O 0.432244 1.05564 0.0887685
N1 N 0.368072 1.04049 0.113935
C2 C 0.322597 1.03458 0.112298
N2 N 0.306441 1.02505 0.143397
N3 N 0.294879 1.03744 0.0819289
C4 C 0.316284 1.04729 0.0530799
P P 0.109346 1.06848 -0.0125392
OP1 O 0.0623078 1.05954 -0.0135915
OP2 O 0.123494 1.08559 -0.0372085
O5' O 0.11877 1.07317 0.0315965
C5' C 0.115602 1.05772 0.0588964
C4' C 0.139923 1.06334 0.0959003
O4' O 0.188307 1.06539 0.088447
C3' C 0.125765 1.08323 0.111421
O3' O 0.0893511 1.08074 0.137698
C2' C 0.170009 1.09076 0.132027
C1' C 0.207028 1.07565 0.119284
N1 N 0.251167 1.08439 0.105926
C2 C 0.289509 1.0827 0.129835
O2 O 0.284886 1.07414 0.161227
N3 N 0.330628 1.09022 0.11791
C4 C 0.333615 1.09944 0.0839457
N4 N 0.375048 1.10643 0.0734817
C5 C 0.294508 1.10145 0.0586918
C6 C 0.254015 1.09363 0.0707634
P P 0.0645671 1.09941 0.156814
OP1 O 0.0169848 1.09306 0.166751
OP2 O 0.0741639 1.11668 0.131647
O5' O 0.091843 1.10224 0.19636
C5' C 0.0983984 1.08607 0.220211
C4' C 0.130879 1.09124 0.253299
O4' O 0.17724 1.09421 0.238479
C3' C 0.118257 1.10966 0.275805
O3' O 0.121008 1.10526 0.315907
C2' C 0.155553 1.12454 0.263149
C1' C 0.196641 1.1111 0.255111
N1 N 0.232463 1.11893 0.226612
C2 C 0.279092 1.11744 0.23579
O2 O 0.293297 1.11048 0.266218
N3 N 0.3088 1.12453 0.207964
C4 C 0.297334 1.13254 0.172159
O4 O 0.327082 1.1384 0.148922
C5 C 0.247823 1.13356 0.163975
C7 C 0.230796 1.14219 0.126123
C6 C 0.218114 1.12675 0.191275
P P 0.108952 1.12142 0.348234
OP1 O 0.0852573 1.11048 0.379889
OP2 O 0.0872547 1.1387 0.329031
O5' O 0.158853 1.12753 0.364369
C5' C 0.18805 1.11271 0.37948
C4' C 0.236276 1.12049 0.388073
O4' O 0.258299 1.12691 0.352326
C3' C 0.23818 1.13774 0.415783
O3' O 0.277391 1.13558 0.440335
C2' C 0.242772 1.15531 0.388161
C1' C 0.272128 1.1466 0.355658
N9 N 0.26535 1.15546 0.317398
C8 C 0.223957 1.15882 0.298983
N7 N 0.228194 1.16672 0.264172
C5 C 0.275573 1.16869 0.259641
C6 C 0.302152 1.17603 0.229038
N6 N 0.283289 1.18312 0.196097
N1 N 0.348915 1.17604 0.23351
C2 C 0.367118 1.16893 0.266773
N3 N 0.345333 1.1615 0.297756
C4 C 0.299159 1.1618 0.292173
P P 0.285626 1.15065 0.475439
OP1 O 0.298063 1.13867 0.509958
OP2 O 0.245921 1.1644 0.477193
O5' O 0.330008 1.16272 0.46214
C5' C 0.370155 1.15272 0.450244
C4' C 0.404876 1.16698 0.433378
O4' O 0.389691 1.17334 0.39541
C3' C 0.412196 1.18549 0.457668
O3' O 0.459695 1.18697 0.468132
C2' C 0.396293 1.20226 0.430368
C1' C 0.40181 1.19302 0.390295
N1 N 0.370409 1.20093 0.359487
C2 C 0.389516 1.20892 0.326605
O2 O 0.431059 1.21059 0.321724
N3 N 0.358154 1.2152 0.299539
C4 C 0.310563 1.21424 0.301497
O4 O 0.285663 1.2203 0.274986
C5 C 0.292327 1.20552 0.336718
C7 C 0.241058 1.20355 0.342272
C6 C 0.322821 1.19921 0.363667
P P 0.478445 1.20542 0.492479
OP1 O 0.513594 1.19795 0.520276
OP2 O 0.438892 1.21724 0.506977
O5' O 0.505404 1.21747 0.460094
C5' C 0.53581 1.20737 0.435395
C4' C 0.554259 1.22069 0.404003
O4' O 0.517754 1.22504 0.37606
C3' C 0.572338 1.24033 0.418647
O3' O 0.61317 1.24505 0.397865
C2' C 0.532378 1.25439 0.409089
C1' C 0.513997 1.24552 0.371384
N9 N 0.465597 1.25013 0.362615
C8 C 0.427407 1.24637 0.385209
N7 N 0.387962 1.25168 0.368928
C5 C 0.401369 1.25922 0.333123
C6 C 0.376255 1.26748 0.301877
N6 N 0.330156 1.26946 0.301439
N1 N 0.400506 1.27356 0.270719
C2 C 0.44657 1.27145 0.270485
N3 N 0.474007 1.26408 0.29799
C4 C 0.449061 1.25818 0.328797
P P 0.646882 1.26221 0.412567
OP1 O 0.694303 1.25395 0.415695
OP2 O 0.62517 1.27208 0.446444
O5' O 0.646914 1.27674 0.376382
C5' C 0.653267 1.2689 0.338823
C4' C 0.637846 1.28327 0.307928
O4' O 0.587856 1.28445 0.307255
C3' C 0.655465 1.30396 0.313569
O3' O 0.673493 1.31032 0.27826
C2' C 0.612088 1.3157 0.325903
C1' C 0.573612 1.30417 0.306408
N9 N 0.52868 1.30493 0.325903
C8 C 0.517879 1.29857 0.362907
N7 N 0.473492 1.30023 0.371764
C5 C 0.454038 1.30783 0.338004
C6 C 0.408242 1.31301 0.32792
N6 N 0.371721 1.31117 0.351976
N1 N 0.401187 1.32014 0.291676
C2 C 0.437152 1.32186 0.267153
N3 N 0.481589 1.31748 0.273233
C4 C 0.487741 1.31059 0.309477
P P 0.704722 1.32957 0.277003
OP1 O 0.749029 1.32429 0.257741
OP2 O 0.704346 1.33817 0.316813
O5' O 0.67572 1.34337 0.24868
C5' C 0.653072 1.33495 0.216324
C4' C 0.61533 1.3483 0.201534
O4' O 0.574572 1.34649 0.226116
C3' C 0.628253 1.36999 0.201505
O3' O 0.625469 1.37728 0.162309
C2' C 0.591945 1.37954 0.229185
C1' C 0.552341 1.36481 0.227811
N1 N 0.518853 1.36465 0.26271
C2 C 0.472228 1.36916 0.256864
O2 O 0.456112 1.37432 0.225677
N3 N 0.44513 1.36776 0.289396
C4 C 0.458508 1.36214 0.3264
O4 O 0.430814 1.36135 0.353963
C5 C 0.507042 1.35726 0.330609
C7 C 0.525529 1.35101 0.36963
C6 C 0.534523 1.35852 0.298867
P P 0.653316 1.39661 0.149068
OP1 O 0.661957 1.39516 0.10651
OP2 O 0.69246 1.39978 0.176455
O5' O 0.616012 1.4136 0.155352
C5' C 0.571251 1.41165 0.138341
C4' C 0.537261 1.42537 0.157574
O4' O 0.519234 1.41634 0.193028
C3' C 0.558084 1.44507 0.170697
O3' O 0.525665 1.46007 0.163799
C2' C 0.564034 1.44197 0.214541
C1' C 0.519576 1.43092 0.22217
N9 N 0.515621 1.42234 0.261161
C8 C 0.550489 1.41553 0.284895
N7 N 0.535516 1.40896 0.318391
C5 C 0.487818 1.41193 0.316784
C6 C 0.452829 1.40792 0.344522
O6 O 0.456754 1.40054 0.377493
N1 N 0.409009 1.413 0.330317
C2 C 0.400878 1.42107 0.294336
N2 N 0.357132 1.42521 0.285567
N3 N 0.433263 1.42495 0.268644
C4 C 0.475484 1.42004 0.28168
P P 0.526562 1.47256 0.124165
OP1 O 0.529203 1.45862 0.0911068
OP2 O 0.561584 1.48818 0.129221
O5' O 0.476259 1.48238 0.123346
C5' C 0.43621 1.47033 0.127906
C4' C 0.399516 1.48051 0.1524
O4' O 0.399313 1.47238 0.191771
C3' C 0.406226 1.50258 0.157427
O3' O 0.361552 1.51174 0.157544
C2' C 0.430063 1.50382 0.197354
C1' C 0.404066 1.4878 0.219042
N1 N 0.42835 1.48022 0.254468
C2 C 0.402224 1.47426 0.286678
O2 O 0.35939 1.47543 0.285304
N3 N 0.424455 1.46731 0.318479
C4 C 0.470589 1.46613 0.318771
N4 N 0.491014 1.45876 0.350777
C5 C 0.497791 1.47194 0.286093
C6 C 0.475422 1.47891 0.254935
P P 0.355781 1.5351 0.153423
OP1 O 0.344274 1.53875 0.111947
OP2 O 0.395783 1.54556 0.171136
O5' O 0.310333 1.53935 0.178969
C5' C 0.276572 1.52403 0.184055
C4' C 0.24058 1.52919 0.214979
O4' O 0.255244 1.52199 0.252685
C3' C 0.23211 1.55078 0.221264
O3' O 0.187174 1.55341 0.237164
C2' C 0.269589 1.55601 0.250902
C1' C 0.270623 1.5378 0.276389
N9 N 0.316736 1.53266 0.290887
C8 C 0.357394 1.53264 0.270281
N7 N 0.393092 1.52678 0.290624
C5 C 0.374787 1.52221 0.326926
C6 C 0.396986 1.51538 0.361066
O6 O 0.43892 1.51154 0.365684
N1 N 0.365266 1.5124 0.391581
C2 C 0.318296 1.51662 0.38936
N2 N 0.293352 1.51349 0.421161
N3 N 0.297594 1.52342 0.357646
C4 C 0.327682 1.52576 0.327716
BA Ba 0.0565176 1.09457 -0.10426
O O -0.00668225 1.07878 -0.0458895
O5' O 0.440935 1.48582 0.670163
C5' C 0.43367 1.49158 0.631229
C4' C 0.382213 1.49272 0.623133
O4' O 0.375051 1.49953 0.583879
C3' C 0.35696 1.47338 0.625501
O3' O 0.309308 1.47682 0.635205
C2' C 0.362997 1.46526 0.583879
C1' C 0.36054 1.48405 0.559531
N1 N 0.391353 1.48471 0.525333
C2 C 0.375616 1.49391 0.491778
O2 O 0.335944 1.5007 0.491515
N3 N 0.403792 1.49506 0.460444
C4 C 0.446488 1.48757 0.462198
N4 N 0.473136 1.48929 0.430865
C5 C 0.463685 1.47828 0.496601
C6 C 0.4353 1.4774 0.527496
P P 0.275447 1.45884 0.644763
OP1 O 0.238721 1.466 0.671799
OP2 O 0.305505 1.44148 0.652742
O5' O 0.250359 1.45487 0.604339
C5' C 0.220502 1.46982 0.588906
C4' C 0.209864 1.46544 0.546787
O4' O 0.252222 1.46541 0.524339
C3' C 0.187311 1.4456 0.540006
O3' O 0.144633 1.44886 0.521679
C2' C 0.221953 1.4345 0.513261
C1' C 0.248405 1.45157 0.494672
N9 N 0.295707 1.44741 0.481811
C8 C 0.330259 1.43858 0.502943
N7 N 0.369599 1.43728 0.483915
C5 C 0.360982 1.44645 0.448636
C6 C 0.390894 1.44993 0.416718
O6 O 0.432334 1.44497 0.413006
N1 N 0.368178 1.45963 0.386495
C2 C 0.322394 1.46544 0.387606
N2 N 0.306277 1.47465 0.356038
N3 N 0.294355 1.46247 0.417653
C4 C 0.315819 1.45304 0.447058
P P 0.109746 1.43108 0.512852
OP1 O 0.0621534 1.43952 0.512852
OP2 O 0.124049 1.41426 0.537609
O5' O 0.118872 1.42624 0.468658
C5' C 0.114918 1.44166 0.441358
C4' C 0.13944 1.43642 0.404354
O4' O 0.187979 1.43431 0.412246
C3' C 0.125841 1.41663 0.38819
O3' O 0.0889559 1.41895 0.361884
C2' C 0.170147 1.40954 0.367379
C1' C 0.206949 1.42432 0.381058
N1 N 0.25129 1.41549 0.394212
C2 C 0.289617 1.41704 0.370098
O2 O 0.28486 1.42521 0.338355
N3 N 0.33076 1.40962 0.382023
C4 C 0.33413 1.40085 0.416426
N4 N 0.375758 1.39368 0.426743
C5 C 0.295145 1.39901 0.441913
C6 C 0.254592 1.40667 0.429783
P P 0.0642718 1.40019 0.342944
OP1 O 0.0162523 1.40604 0.333006
OP2 O 0.0746496 1.38291 0.367935
O5' O 0.0903542 1.39795 0.302754
C5' C 0.0926564 1.41413 0.278085
C4' C 0.124442 1.40981 0.244121
O4' O 0.170973 1.4064 0.258589
C3' C 0.111669 1.39178 0.220241
O3' O 0.120243 1.39559 0.180489
C2' C 0.14427 1.37598 0.236083
C1' C 0.187322 1.38789 0.24605
N9 N 0.213896 1.37954 0.27826
C8 C 0.196701 1.37227 0.312896
N7 N 0.228964 1.36615 0.337361
C5 C 0.269901 1.36998 0.31769
C6 C 0.316461 1.36684 0.327657
N6 N 0.329801 1.35889 0.361621
N1 N 0.349019 1.37219 0.301234
C2 C 0.335436 1.38014 0.267124
N3 N 0.292416 1.38381 0.254351
C4 C 0.261074 1.37835 0.281212
P P 0.107842 1.37963 0.147665
OP1 O 0.0877983 1.3903 0.114052
OP2 O 0.0830232 1.36296 0.166313
O5' O 0.157958 1.37226 0.135126
C5' C 0.19189 1.38649 0.127146
C4' C 0.239375 1.37731 0.123814
O4' O 0.254282 1.37039 0.161841
C3' C 0.242716 1.35986 0.0962511
O3' O 0.277565 1.36402 0.0677528
C2' C 0.25591 1.34252 0.123142
C1' C 0.279602 1.35302 0.156872
N1 N 0.281726 1.34214 0.195864
C2 C 0.324505 1.33709 0.210946
O2 O 0.360859 1.33998 0.194022
N3 N 0.323291 1.32806 0.2464
C4 C 0.284997 1.32379 0.268673
O4 O 0.288191 1.31556 0.300591
C5 C 0.240896 1.32968 0.251896
C7 C 0.196278 1.32575 0.273496
C6 C 0.24145 1.33871 0.216821
P P 0.282214 1.35116 0.0287321
OP1 O 0.2917 1.36508 -0.00347825
OP2 O 0.24247 1.33744 0.0260723
O5' O 0.327627 1.33848 0.0368578
C5' C 0.36773 1.34792 0.0512092
C4' C 0.402034 1.33316 0.0673144
O4' O 0.386962 1.32676 0.105341
C3' C 0.408679 1.31459 0.0427036
O3' O 0.456643 1.31281 0.032678
C2' C 0.391927 1.29784 0.0696527
C1' C 0.398013 1.30685 0.109872
N1 N 0.367023 1.29886 0.140825
C2 C 0.386719 1.29125 0.173913
O2 O 0.428411 1.28995 0.178648
N3 N 0.355795 1.28485 0.201212
C4 C 0.308166 1.28544 0.199254
O4 O 0.283563 1.27937 0.225852
C5 C 0.28937 1.29386 0.163975
C7 C 0.237916 1.29532 0.158597
C6 C 0.319392 1.30024 0.136762
P P 0.475656 1.29413 0.00920714
OP1 O 0.510053 1.30156 -0.0192035
OP2 O 0.435762 1.28226 -0.00432589
O5' O 0.503723 1.28229 0.0416221
C5' C 0.535708 1.29239 0.0652391
C4' C 0.555332 1.27911 0.0964557
O4' O 0.51958 1.27464 0.124866
C3' C 0.573417 1.2595 0.0818997
O3' O 0.614638 1.25489 0.102418
C2' C 0.533789 1.24538 0.0918083
C1' C 0.515972 1.25421 0.12966
N9 N 0.467451 1.24972 0.138458
C8 C 0.429388 1.25345 0.115601
N7 N 0.389837 1.2483 0.131706
C5 C 0.402867 1.24092 0.167745
C6 C 0.3774 1.23297 0.198991
N6 N 0.331267 1.23127 0.199225
N1 N 0.401333 1.22711 0.230529
C2 C 0.447397 1.22898 0.230968
N3 N 0.475126 1.23609 0.20358
C4 C 0.450533 1.24186 0.172393
P P 0.646688 1.23693 0.0887392
OP1 O 0.694728 1.24437 0.0847641
OP2 O 0.623448 1.22712 0.0554474
O5' O 0.645823 1.22283 0.125714
C5' C 0.6468 1.23118 0.163449
C4' C 0.63092 1.21648 0.193467
O4' O 0.581 1.21495 0.193174
C3' C 0.649047 1.19587 0.186861
O3' O 0.674093 1.1901 0.220007
C2' C 0.604957 1.18344 0.180489
C1' C 0.568815 1.19555 0.201475
N1 N 0.519229 1.1925 0.188527
C2 C 0.487296 1.18511 0.214921
O2 O 0.497439 1.18019 0.24795
N3 N 0.44299 1.1835 0.201008
C4 C 0.427354 1.18876 0.164296
O4 O 0.386526 1.18695 0.154534
C5 C 0.46231 1.19672 0.138224
C7 C 0.449275 1.20281 0.0975664
C6 C 0.505955 1.19827 0.151494
P P 0.703204 1.17014 0.219334
OP1 O 0.749181 1.17435 0.236901
OP2 O 0.699619 1.16168 0.179554
O5' O 0.674817 1.1565 0.248563
C5' C 0.660959 1.16412 0.28507
C4' C 0.623668 1.1515 0.303076
O4' O 0.580916 1.15374 0.281241
C3' C 0.63475 1.12968 0.303777
O3' O 0.627529 1.12233 0.342125
C2' C 0.600953 1.12068 0.273847
C1' C 0.561003 1.13526 0.273583
N9 N 0.536821 1.13693 0.236141
C8 C 0.555405 1.1428 0.201242
N7 N 0.525222 1.14374 0.172393
C5 C 0.483935 1.13842 0.189696
C6 C 0.438829 1.13656 0.174819
N6 N 0.427848 1.14002 0.137376
N1 N 0.405366 1.13074 0.199809
C2 C 0.416486 1.12724 0.237398
N3 N 0.45774 1.12863 0.254994
C4 C 0.490298 1.13427 0.229214
P P 0.652695 1.10263 0.356185
OP1 O 0.659652 1.10384 0.399005
OP2 O 0.692235 1.09861 0.329732
O5' O 0.61423 1.08647 0.348293
C5' C 0.568807 1.08924 0.362849
C4' C 0.535506 1.07546 0.342768
O4' O 0.518482 1.08421 0.306729
C3' C 0.557101 1.05576 0.330755
O3' O 0.525044 1.04069 0.337595
C2' C 0.564143 1.05859 0.286853
C1' C 0.519703 1.06947 0.278202
N9 N 0.515737 1.07783 0.239122
C8 C 0.550383 1.08483 0.215447
N7 N 0.535063 1.09136 0.18198
C5 C 0.487264 1.08831 0.183733
C6 C 0.451906 1.09213 0.155937
O6 O 0.455415 1.09963 0.122908
N1 N 0.408254 1.08694 0.170317
C2 C 0.400579 1.07874 0.206415
N2 N 0.356921 1.07439 0.215476
N3 N 0.43319 1.075 0.231932
C4 C 0.47535 1.08007 0.21875
P P 0.525676 1.02849 0.377551
OP1 O 0.527899 1.04236 0.410726
OP2 O 0.561175 1.01309 0.373079
O5' O 0.475687 1.0185 0.377931
C5' C 0.435315 1.03032 0.372465
C4' C 0.399057 1.0196 0.348293
O4' O 0.397696 1.02744 0.308746
C3' C 0.407008 0.997549 0.34385
O3' O 0.363341 0.988045 0.344201
C2' C 0.429825 0.996246 0.303631
C1' C 0.402567 1.01186 0.281797
N1 N 0.426396 1.01932 0.246488
C2 C 0.400378 1.02553 0.21419
O2 O 0.357546 1.02476 0.215447
N3 N 0.422926 1.0324 0.182535
C4 C 0.469233 1.03313 0.182184
N4 N 0.490217 1.04041 0.150149
C5 C 0.49605 1.02706 0.214804
C6 C 0.473467 1.02017 0.245904
P P 0.358447 0.964659 0.348673
OP1 O 0.347235 0.961393 0.390324
OP2 O 0.398171 0.953793 0.331398
O5' O 0.313191 0.960544 0.322776
C5' C 0.280253 0.976242 0.317515
C4' C 0.243884 0.971629 0.286532
O4' O 0.258679 0.978746 0.248797
C3' C 0.233699 0.95022 0.280014
O3' O 0.188557 0.948463 0.264172
C2' C 0.270561 0.944538 0.250142
C1' C 0.27255 0.962799 0.2248
N9 N 0.318563 0.967544 0.20963
C8 C 0.35975 0.967353 0.229623
N7 N 0.395058 0.973021 0.208637
C5 C 0.376053 0.977443 0.172597
C6 C 0.397591 0.984282 0.138165
O6 O 0.439446 0.987752 0.132963
N1 N 0.365391 0.987255 0.107972
C2 C 0.318497 0.983535 0.11107
N2 N 0.293175 0.98642 0.0795321
N3 N 0.298347 0.976726 0.143281
C4 C 0.328912 0.974309 0.172656
BA Ba 0.557668 1.0946 0.104026
O O 0.58687 1.05478 0.125071
O O 0.513912 1.11444 0.0517938
O O 0.0633687 1.02924 -0.063047
O O 0.43674 0.970692 -0.0659699
O O 0.442835 1.08686 -0.0174789
O O 0.586261 1.44689 0.377522
O O 0.516335 1.38499 0.44925
O O 0.254473 1.4995 0.110924
O O -0.00812762 1.42126 0.542812
O O 0.251762 1.50015 0.71877
O O 0.388027 1.37093 0.499787
O O 0.440158 1.41175 0.521825

#END
